4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 860108
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)nonc1C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1nonc1C)C
• InChI: InChI=1S/C19H23FN4O3/c1-12(2)16-11-23(19(26)18-13(3)21-27-22-18)9-8-17(25)24(16)10-14-4-6-15(20)7-5-14/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: KEWBHYNDTVMEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7324299
• LogD (pH = 7.4): 1.73243
• Log P: 1.73243
• 摩尔折射率: 98.1939 cm^3
• 极化性: 36.469353 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.06
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4